Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde
Abstract
:Introduction
Method of Calculation
Results and Discussion
FC | SD | PSO | DSO | Total | Exp.b) | |
---|---|---|---|---|---|---|
1J(Cc,Hf) (ε = 1) | 177.53 | 0.29 | -0.94 | 0.90 | 177.78 | 169.68 |
1J(Cc,Hf) (ε = 46.7) | 179.91 | 0.36 | ncc) | 0.89 | 180.22d) | 173.34 |
2J(C1,Hf) (ε = 1) | 32.47 | 0.04 | -0.02 | -0.33 | 32.16 | 29.54 |
2J(C1,Hf) (ε = 46.7) | 30.45 | 0.04 | ncc) | -0.34 | 29.95d) | 26.25 |
1J(Cc,Hf) | 2J(C1,Hf) | |||
---|---|---|---|---|
ε = 1b) | ε =46.7c) | ε = 1b) | ε = 46.7c) | |
Exp. | 169.68 | 173.34 | 29.54 | 26.25 |
Acet. | 177.53 | 179.91 | 32.47 | 30.45 |
1 | 194.09 | 192.79 | 32.25 | 31.15 |
Δ(1) | 16.56 | 12.88 | -0.22 | 0.70 |
2 | 173.36 | 175.99 | 27.37 | 26.31 |
Δ(2) | -4.17 | -3.72 | -5.20 | -4.14 |
NLMO | Δ[NLMO] for 1J(Cc,Hf) | Δ[NLMO] for 2J(C1,Hf) | ||
---|---|---|---|---|
ε = 1 | ε = 46.7 | ε = 1 | ε = 46.7 | |
Cc‑C1 | 0.9 | 0.3 | -0.2 | -0.2 |
Cc‑O | 0.1 | 0.4 | 0.0 | 0.0 |
Core(C)a) | 1.3 | -0.2 | -0.5 | -0.3 |
Cc‑Hf | 0.8 | 2.6 | -1.5 | -1.2 |
CMe—Hb) | -0.1 | 0.0 | 0.0 | 0.3 |
n(sp) | -0.5 | -0.2 | 0.0 | 0.0 |
n(p) | 1.5 | 0.7 | 0.6 | -1.6 |
TOTAL | 4.0 | 3.6 | -1.6 | -3.0 |
NLMO | Δ[NLMO] for 1J(Cc,Hf) | Δ[NLMO] for 2J(C1,Hf) | ||
---|---|---|---|---|
ε = 1 | ε = 46.7 | ε = 1 | ε = 46.7 | |
Cc‑C1 | 1.0 | 0.4 | -0.3 | -0.4 |
Core(C) a) | -1.9 | -1.0 | -0.8 | -0.4 |
Cc‑O | -0.2 | 0.4 | 0.0 | 0.0 |
CMe—Hb) | 0.0 | 0.1 | 0.1 | 0.3 |
Cc‑Hf | -5.8 | -3.0 | -1.6 | -1.2 |
n(sp) | 0.3 | 0.4 | 0.0 | 0.0 |
n(p) | -1.8 | 0.0 | 0.1 | -1.6 |
TOTAL | -8.4 | -2.7 | -2.5 | -3.3 |
Concluding Remarks
Acknowledgments
References
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Zaccari, D.; Barone, V.; Peralta, J.E.; Contreras, R.H.; Taurian, O.E.; Díez, E.; Esteban, A. Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde. Int. J. Mol. Sci. 2003, 4, 93-106. https://doi.org/10.3390/i4030093
Zaccari D, Barone V, Peralta JE, Contreras RH, Taurian OE, Díez E, Esteban A. Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde. International Journal of Molecular Sciences. 2003; 4(3):93-106. https://doi.org/10.3390/i4030093
Chicago/Turabian StyleZaccari, Daniel, Verónica Barone, Juan E. Peralta, Rubén H. Contreras, Oscar E. Taurian, Ernesto Díez, and Angel Esteban. 2003. "Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde" International Journal of Molecular Sciences 4, no. 3: 93-106. https://doi.org/10.3390/i4030093